Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072334

Structure

InChI Key DHIHFWLVDSRFDG-UHFFFAOYSA-N
Smiles CCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CC)cc4)c2C3=O)cc1
InChI
InChI=1S/C30H26N2O2/c1-3-19-11-15-21(16-12-19)31-25-9-5-7-23-27(25)29(33)24-8-6-10-26(28(24)30(23)34)32-22-17-13-20(4-2)14-18-22/h5-18,31-32H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N2O2
Molecular Weight 446.2
AlogP 7.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.2
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 71334-59-3
NORMAN SUSDAT
PubChem 117117
ChemSpider 104657.0